[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate

C32H52O10 — CID 159815109

IUPAC[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CC(C)=O.C=C(C)C(=O)OCC(C)(C)C(OC(=O)CC(C)=O)C(C)C
InChIInChI=1S/2C16H26O5/c1-10(2)14(21-13(18)8-12(5)17)16(6,7)9-20-15(19)11(3)4;1-10(2)14(21-15(19)11(3)4)16(6,7)9-20-13(18)8-12(5)17/h2*10,14H,3,8-9H2,1-2,4-7H3
InChIKeyNLNDBWSWRHSOGM-UHFFFAOYSA-N
MW596.76 g/mol
LogP5.36
Rot. Bonds16

About [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate

[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate (PubChem CID 159815109) has the molecular formula C32H52O10 and a molecular weight of 596.76 g/mol. Its IUPAC name is [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
PubChem CID159815109
Molecular FormulaC32H52O10
Molecular Weight596.76 g/mol
Exact Mass596.36
IUPAC Name[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CC(C)=O.C=C(C)C(=O)OCC(C)(C)C(OC(=O)CC(C)=O)C(C)C
InChIInChI=1S/2C16H26O5/c1-10(2)14(21-13(18)8-12(5)17)16(6,7)9-20-15(19)11(3)4;1-10(2)14(21-15(19)11(3)4)16(6,7)9-20-13(18)8-12(5)17/h2*10,14H,3,8-9H2,1-2,4-7H3
InChIKeyNLNDBWSWRHSOGM-UHFFFAOYSA-N
XLogP5.36
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate with MolForge

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Related Compounds

[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 154123375
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
CID 141429036
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-methylprop-2-enoyl 3-oxobutanoate
CID 22608979
[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
[2-(tert-butylamino)-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 22750442
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
CID 57044388
1-silylethyl 3-oxobutanoate
CID 175146910

Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate?
The IUPAC name of [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate (CID 159815109) is [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate.
What is the SMILES notation for [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate?
The canonical SMILES for [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate is C=C(C)C(=O)OC(C(C)C)C(C)(C)COC(=O)CC(C)=O.C=C(C)C(=O)OCC(C)(C)C(OC(=O)CC(C)=O)C(C)C.
What is the InChIKey of [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate?
The InChIKey is NLNDBWSWRHSOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26O5/c1-10(2)14(21-13(18)8-12(5)17)16(6,7)9-20-15(19)11(3)4;1-10(2)14(21-15(19)11(3)4)16(6,7)9-20-13(18)8-12(5)17/h2*10,14H,3,8-9H2,1-2,4-7H3.
What are the key properties of [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate?
[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate has a molecular weight of 596.76 g/mol, XLogP of 5.36, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate is sourced from PubChem (CID 159815109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).